CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189695_p0 (2531795)

Formula C₂₈H₄₀N₆O₂

MW 492.66

InChIKey NNYGHETYMLXJTD-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 4.5611

PSA 74.78

MR 151.283

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.53394

PM7_Total_Energy_ev -5685.49581

PM7_Electronic_Energy_ev -57901.55271

PM7_Dipole_Debye 2.79673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.154

PM7_LUMO_Energy_ev -0.677

PM7_COSMO_Area_square_ang 508.43

PM7_COSMO_Volue_cubic_ang 636.44

PM7_Electron_Affinity_ev 0.677

PM7_Ionization_Energy_ev 8.154

PM7_Energy_Gap_ev 7.477

PM7_Global_Hardness_ev 3.7385

PM7_Global_Softness_ev 0.2674869600106995

PM7_Chemical_Potential_ev -4.4155

PM7_Electronigativity_ev 4.4155

PM7_Back_Donation_Energy_ev -0.934625

PM7_Electrophilicity_ev 2.607548515447372

OPENEYE_Name ~{N}4-(1-benzyl-4-piperidyl)-~{N}2-[4-(dimethylamino)butyl]-6,7-dimethoxy-quinazoline-2,4-diamine

SMILES c1ccc(cc1)CN2CCC(CC2)Nc3c4cc(c(cc4nc(n3)NCCCCN(C)C)OC)OC

Canonical_SMILES COc1cc2c(NC3CCN(CC3)Cc3ccccc3)nc(nc2cc1OC)NCCCCN(C)C

InChI 1/C28H40N6O2/c1-33(2)15-9-8-14-29-28-31-24-19-26(36-4)25(35-3)18-23(24)27(32-28)30-22-12-16-34(17-13-22)20-21-10-6-5-7-11-21/h5-7,10-11,18-19,22H,8-9,12-17,20H2,1-4H3,(H2,29,30,31,32)/f/h29-30H

InChI_3D 1S/C28H40N6O2/c1-33(2)15-9-8-14-29-28-31-24-19-26(36-4)25(35-3)18-23(24)27(32-28)30-22-12-16-34(17-13-22)20-21-10-6-5-7-11-21/h5-7,10-11,18-19,22H,8-9,12-17,20H2,1-4H3,(H2,29,30,31,32)

AuxInfo 1/1/N:20,21,22,23,1,2,3,25,26,4,5,15,16,27,28,17,18,6,7,24,9,19,8,10,11,12,13,14,33,32,29,30,34,31,35,36/E:(1,2)(6,7)(10,11)(12,13)(16,17)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;d7s8;s6;s7d11;s8;;;;s15;s16;s15s16;;;;;s9;;s25;s25;s26;s10d14;d13s14;s17s18s24;s13s19;s14s27;s20s21s28;s11s22;s12s23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;s33;/rC:6.1835,-8.0299,0;5.198,-7.86,0;6.8278,-7.2651,0;4.8534,-6.9157,0;6.4832,-6.3208,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;5.4942,-6.1413,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;5.1047,-2.5439,0;3.4749,-3.1388,0;5.4493,-3.4882,0;3.8195,-4.0831,0;4.1192,-2.374,0;3.4716,7.0079,0;5.2037,7.0084,0;-.8638,-1.5013,0;-1.732,1.0005,0;5.1513,-5.2019,0;4.3387,3.5082,0;4.3384,4.5082,0;4.3391,2.5082,0;4.3381,5.5082,0;2.6012,1.5123,0;3.4748,.0023,0;4.8085,-4.2626,0;2.6037,-1.4989,0;4.3394,1.5082,0;4.3378,6.5082,0;-.8653,-.5013,0;-.8675,1.5031,0;6.3549,-8.4996,0;4.8775,-8.2437,0;7.3202,-7.3522,0;4.3606,-6.8308,0;6.8054,-5.9385,0;.8677,-.9977,0;.8679,2.0135,0;5.1033,-2.0439,0;5.5969,-2.4562,0;3.0418,-3.3888,0;3.1539,-2.7554,0;5.8816,-3.237,0;5.7726,-3.8697,0;3.818,-4.5831,0;3.327,-4.1694,0;4.2893,-1.9039,0;3.2218,6.5748,0;3.7215,7.441,0;3.0385,7.2578,0;4.9535,7.4414,0;5.4538,6.5755,0;5.6366,7.2586,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;4.6816,-5.3734,0;5.621,-5.0305,0;4.8387,3.5083,0;3.8387,3.508,0;3.8384,4.508,0;4.8384,4.5083,0;4.8391,2.5083,0;3.8391,2.508,0;3.8381,5.508,0;4.8381,5.5083,0;2.1707,-1.7489,0;4.7725,1.2583,0;

Duplicates CHEMBL5189695_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189695_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189695_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189695_p0.sdf

Formula	C₂₈H₄₀N₆O₂
MW	492.66
InChIKey	NNYGHETYMLXJTD-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	4.5611
PSA	74.78
MR	151.283
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.53394
PM7_Total_Energy_ev	-5685.49581
PM7_Electronic_Energy_ev	-57901.55271
PM7_Dipole_Debye	2.79673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.154
PM7_LUMO_Energy_ev	-0.677
PM7_COSMO_Area_square_ang	508.43
PM7_COSMO_Volue_cubic_ang	636.44
PM7_Electron_Affinity_ev	0.677
PM7_Ionization_Energy_ev	8.154
PM7_Energy_Gap_ev	7.477
PM7_Global_Hardness_ev	3.7385
PM7_Global_Softness_ev	0.2674869600106995
PM7_Chemical_Potential_ev	-4.4155
PM7_Electronigativity_ev	4.4155
PM7_Back_Donation_Energy_ev	-0.934625
PM7_Electrophilicity_ev	2.607548515447372
OPENEYE_Name	~{N}4-(1-benzyl-4-piperidyl)-~{N}2-[4-(dimethylamino)butyl]-6,7-dimethoxy-quinazoline-2,4-diamine
SMILES	c1ccc(cc1)CN2CCC(CC2)Nc3c4cc(c(cc4nc(n3)NCCCCN(C)C)OC)OC
Canonical_SMILES	COc1cc2c(NC3CCN(CC3)Cc3ccccc3)nc(nc2cc1OC)NCCCCN(C)C
InChI	1/C28H40N6O2/c1-33(2)15-9-8-14-29-28-31-24-19-26(36-4)25(35-3)18-23(24)27(32-28)30-22-12-16-34(17-13-22)20-21-10-6-5-7-11-21/h5-7,10-11,18-19,22H,8-9,12-17,20H2,1-4H3,(H2,29,30,31,32)/f/h29-30H
InChI_3D	1S/C28H40N6O2/c1-33(2)15-9-8-14-29-28-31-24-19-26(36-4)25(35-3)18-23(24)27(32-28)30-22-12-16-34(17-13-22)20-21-10-6-5-7-11-21/h5-7,10-11,18-19,22H,8-9,12-17,20H2,1-4H3,(H2,29,30,31,32)
AuxInfo	1/1/N:20,21,22,23,1,2,3,25,26,4,5,15,16,27,28,17,18,6,7,24,9,19,8,10,11,12,13,14,33,32,29,30,34,31,35,36/E:(1,2)(6,7)(10,11)(12,13)(16,17)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;d7s8;s6;s7d11;s8;;;;s15;s16;s15s16;;;;;s9;;s25;s25;s26;s10d14;d13s14;s17s18s24;s13s19;s14s27;s20s21s28;s11s22;s12s23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;s33;/rC:6.1835,-8.0299,0;5.198,-7.86,0;6.8278,-7.2651,0;4.8534,-6.9157,0;6.4832,-6.3208,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;5.4942,-6.1413,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;5.1047,-2.5439,0;3.4749,-3.1388,0;5.4493,-3.4882,0;3.8195,-4.0831,0;4.1192,-2.374,0;3.4716,7.0079,0;5.2037,7.0084,0;-.8638,-1.5013,0;-1.732,1.0005,0;5.1513,-5.2019,0;4.3387,3.5082,0;4.3384,4.5082,0;4.3391,2.5082,0;4.3381,5.5082,0;2.6012,1.5123,0;3.4748,.0023,0;4.8085,-4.2626,0;2.6037,-1.4989,0;4.3394,1.5082,0;4.3378,6.5082,0;-.8653,-.5013,0;-.8675,1.5031,0;6.3549,-8.4996,0;4.8775,-8.2437,0;7.3202,-7.3522,0;4.3606,-6.8308,0;6.8054,-5.9385,0;.8677,-.9977,0;.8679,2.0135,0;5.1033,-2.0439,0;5.5969,-2.4562,0;3.0418,-3.3888,0;3.1539,-2.7554,0;5.8816,-3.237,0;5.7726,-3.8697,0;3.818,-4.5831,0;3.327,-4.1694,0;4.2893,-1.9039,0;3.2218,6.5748,0;3.7215,7.441,0;3.0385,7.2578,0;4.9535,7.4414,0;5.4538,6.5755,0;5.6366,7.2586,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;4.6816,-5.3734,0;5.621,-5.0305,0;4.8387,3.5083,0;3.8387,3.508,0;3.8384,4.508,0;4.8384,4.5083,0;4.8391,2.5083,0;3.8391,2.508,0;3.8381,5.508,0;4.8381,5.5083,0;2.1707,-1.7489,0;4.7725,1.2583,0;
Duplicates	CHEMBL5189695_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189695_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189695_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189695_p0.sdf